First-principles investigations on the formation of H2O defects in lizardite with influence on the elastic property

Sun, Shichuan; He, Yu

doi:10.1007/s00269-019-01052-y

Cited by 5 publications

(2 citation statements)

References 55 publications

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“…Their findings revealed noticeable shifts in the mechanical resistance and anisotropy of the resulting compounds compared to pure lizardite. Another noteworthy study by Sun et al 23 explored the enthalpy formation for H O defects during the dehydration process and found substantial alterations in lizardite’s elastic properties, affecting seismic velocities and their anisotropy. However, it’s important to underscore that there is a considerable gap in the existing literature when it comes to vacancy-type defects in lizardite.…”

Section: Introductionmentioning

confidence: 99%

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

Pecinatto,

Rêgo,

Wenzel

et al. 2023

Sci Rep

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Here, we performed a systematic DFT study assisted by the workflow framework SimStack for the mechanical and thermodynamic properties of the clay mineral lizardite in pristine and six different types of O vacancies configurations. In most cases, the defect caused a structural phase transition in the lizardite from the trigonal (pristine) to the triclinic phase. The results show that oxygen vacancies in lizardite significantly reduce the lattice thermal conductivity, accompanied by an elastic moduli reduction and an anisotropy index increase. Through the P–V relation, an increase in compressibility was evidenced for vacancy configurations. Except for the vacancy with the same crystalline structure as pristine lizardite, the sound velocities of the other vacancy configurations produce a decrease in these velocities, and it is essential to highlight high values for the Grüneisen parameter. We emphasize the great relevance of the punctual-defects introduction, such as O vacancies, in lizardite, since this microstructural design is responsible for the decrease of the lattice thermal conductivity in comparison with the pristine system by decreasing the heat transfer ability, turning lizardite into a promising candidate for thermoelectric materials

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Section: Introductionmentioning

confidence: 99%

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

Pecinatto,

Rêgo,

Wenzel

et al. 2023

Sci Rep

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“…[32−34] Larger supercells, 2×2×2 for Li 2 O 3 , 2 × 2 × 4 for LiO 2 , and 2 × 2 × 1 for LiO 4 , were used for the FPMD simulations, and the simulations were conducted at hydrostatic 50 GPa and at temperatures from 1000 to 3000 K with a time step of 1 fs lasting over 14000 steps. [22,35] The mean square displacements (MSDs) are calculated at different temperatures using…”

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confidence: 99%

First-Principles Calculations about Elastic and Li⁺ Transport Properties of Lithium Superoxides under High Pressure and High Temperature

Li¹,

Sun²,

He³

et al. 2022

Chinese Phys. Lett.

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Lithium superoxides, Li2O3, LiO2, and LiO4, have been synthesized under high pressure. These materials have potential applications in energy storage devices. Here, we use first-principles calculations to investigate the elastic and Li+ transport properties of these oxides at high pressure and high temperature. The elastic constants are calculated at 20–80 GPa, and they satisfy the Born stability criteria, indicating the good mechanical stability of these oxides. Their sound velocities calculated with elastic constants are close to each other, but difference in velocity anisotropy is obvious. LiO2 presents significant shear sound wave anisotropy over 80%. The Li+ transport properties are investigated using first principles molecular dynamics (FPMD) and climbing-image nudged elastic band methods. The lowest Li+ migration barrier energies increase from 0.93, 0.86 and 1.22 eV at 20 GPa to 1.43, 1.12 and 1.77 eV at 50 GPa for Li2O3, LiO2, and LiO4, respectively. The most favorable path for LiO2 and LiO4 is along the [001] direction. The FPMD results suggest that these oxides become unstable with increasing temperature up to 2000 K due to O–O dimer clusters in these superoxides. Consequently, a superionic transition is not observed in the simulations.

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Investigation of the effect of oxygen vacancies on the electronic properties of lizardite

Pecinatto

Ghosh

Mota

et al. 2023

Applied Clay Science

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First-principles investigations on the formation of H2O defects in lizardite with influence on the elastic property

Cited by 5 publications

References 55 publications

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

First-Principles Calculations about Elastic and Li⁺ Transport Properties of Lithium Superoxides under High Pressure and High Temperature

Investigation of the effect of oxygen vacancies on the electronic properties of lizardite

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First-principles investigations on the formation of H2O defects in lizardite with influence on the elastic property

Cited by 5 publications

References 55 publications

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

First-Principles Calculations about Elastic and Li+ Transport Properties of Lithium Superoxides under High Pressure and High Temperature

Investigation of the effect of oxygen vacancies on the electronic properties of lizardite

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Product

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First-Principles Calculations about Elastic and Li⁺ Transport Properties of Lithium Superoxides under High Pressure and High Temperature